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OTAVA-ZINC04744797

 MMsINC code: MMs02585301
Type: Ionized
Formula: C24H36N2O2+2
SMILES:   O(CC(O)C[NH2+]C1CC([NH2+]C(C1)(C)C)(C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H34N2O2/c1-23(2)14-20(15-24(3,4)26-23)25-16-21(27)17-28-22-12-10-19(11-13-22)18-8-6-5-7-9-18/h5-13,20-21,25-27H,14-17H2,1-4H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.564 g/mol  logS: -5.00542  SlogP: 1.9397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418111  Sterimol/B1: 2.13373  Sterimol/B2: 3.60385  Sterimol/B3: 5.30312
  Sterimol/B4: 5.55417  Sterimol/L: 22.7596 
 
 Surface and Volume Properties
  Accessible surface: 725.908  Positive charged surface: 506.985  Negative charged surface: 214.781  Volume: 417.875
  Hydrophobic surface: 595.34  Hydrophilic surface: 130.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02585300
OTAVA-ZINC04744797